Si_40_P_1_40_O_P_1_40_O_hess_orca

Title:	Si_40_P_1_40_O_P_1_40_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488666
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Si_40_P_1_40_O_P_1_40_O_hess_orca
O	0.486798	3.419680	1.953725
Si	0.648162	1.989359	1.440260
P	-0.099016	1.336026	-0.573046
C	-0.335622	-0.452956	-0.266630
C	0.189713	-1.344258	-1.197422
C	0.031627	-2.712463	-1.031158
C	-0.646210	-3.204311	0.072451
C	-1.170943	-2.324554	1.010532
C	-1.021639	-0.958380	0.839343
C	-1.807640	2.005438	-0.540404
C	-2.023197	3.354764	-0.261094
C	-3.299096	3.889202	-0.346928
C	-4.371426	3.094042	-0.723977
C	-4.159549	1.754816	-1.011823
C	-2.886885	1.210775	-0.922321
P	1.760907	0.412345	2.595910
C	2.601053	-0.480226	1.229974
C	2.530298	-1.870126	1.243971
C	3.138514	-2.616583	0.245959
C	3.818050	-1.981838	-0.781335
C	3.894515	-0.595712	-0.805464
C	3.293671	0.149866	0.195714
H	0.729443	-0.965671	-2.056082
H	0.442810	-3.393363	-1.764586
H	-0.769478	-4.271504	0.203187
H	-1.702035	-2.702904	1.874022
H	-1.462220	-0.282478	1.563286
H	-1.203034	3.989386	0.049000
H	-3.452847	4.934479	-0.113586
H	-5.365408	3.515758	-0.792497
H	-4.987932	1.124669	-1.308303
H	-2.742509	0.162728	-1.150875
H	2.789050	1.308908	2.971523
H	1.989107	-2.371414	2.036014
H	3.074663	-3.696398	0.270319
H	4.290163	-2.563891	-1.562008
H	4.424251	-0.093412	-1.604058
H	3.373893	1.230399	0.168906

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Si2	1.528235
P3	C10	1.835368
P3	C4	1.830391
C4	C9	1.396155
C4	C5	1.391679
C5	C6	1.387307
C5	H23	1.082559
C6	H24	1.081949
C6	C7	1.385399
C7	H25	1.082214
C7	C8	1.388997
C8	C9	1.384929
C8	H26	1.082045
C9	H27	1.083997
C10	C15	1.393600
C10	C11	1.394690
C11	H28	1.082391
C11	C12	1.385969
C12	H29	1.081985
C12	C13	1.387205
C13	C14	1.386100
C13	H30	1.081915
C14	C15	1.386962
C14	H31	1.082222
C15	H32	1.082351
P16	H33	1.414916
P16	C17	1.835295
C17	C22	1.395145
C17	C18	1.391770
C18	H34	1.082363
C18	C19	1.386778
C19	C20	1.385642
C19	H35	1.081975
C20	C21	1.388443
C20	H36	1.082186
C21	H37	1.081979
C21	C22	1.385373
C22	H38	1.083838

Total SCF energy

	Value	Units
Total Energy	-1740.15311106	Eh
Nuclear Repulsion	2142.70662280	Eh
Electronic Energy	-3882.85973386	Eh
One Electron Energy	-6651.36583508	Eh
Two Electron Energy	2768.50610122	Eh
Potential Energy	-3472.65014696	Eh
Kinetic Energy	1732.49703590	Eh
Virial Ratio	2.00441910

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00581	4.12332	0.11751
y	-10.26313	8.15914	-2.10399
z	-6.76049	5.89467	-0.86582
μ [Debye]			5.79074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1740.15311106	Eh
Dispersion correction	-0.03577366	Eh
Final Single Point Energy	-1740.14108733	Eh
Nuclear Repulsion	2142.7066228	Eh
Zero point vibrational energy	0.29834866	Eh


Total enthalpy	-1739.82162488	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0308435	Eh
Rotational entropy	0.01648257	Eh
Translational entropy	0.02059759	Eh
Final entropy	0.06792365	Eh
Final Gibbs free energy	-1739.88954853	Eh

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